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At least 1,621 records · Page 90

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NASA NTRS2020

Stochastic Simulation of Mudcrack Damage Formation in an Environmental Barrier Coating

The FEAMAC/CARES program, which integrates finite element analysis (FEA) with the MAC/GMC (Micromechanics Analysis Code with Generalized Method of Cells) and the CARES/Life (Ceramics Analysis and Reliability Evaluation of Structures / Life Prediction) programs, was used to simulate the formation of mudcracks during the cooling of a multilayered environmental barrier coating (EBC) deposited on a silicon carbide substrate. FEAMAC/CARES combines the MAC/GMC multiscale micromechanics analysis capability (primarily developed for composite materials) with the CARES/Life probabilistic multiaxial failure criteria (developed for brittle ceramic materials) and Abaqus (Dassault Systèmes) FEA. In this report, elastic modulus reduction of randomly damaged finite elements was used to represent discrete cracking events. The use of many small-sized low-aspect-ratio elements enabled the formation of crack boundaries, leading to development of mudcrack-patterned damage. Finite element models of a disk-shaped three-dimensional specimen and a twodimensional model of a through-the-thickness cross section subjected to progressive cooling from 1,300 °C to an ambient temperature of 23 °C were made. Mudcrack damage in the coating resulted from the buildup of residual tensile stresses between the individual material constituents because of thermal expansion mismatches between coating layers and the substrate. A two-parameter Weibull distribution characterized the coating layer stochastic strength response and allowed the effect of the Weibull modulus on the formation of damage and crack segmentation lengths to be studied. The spontaneous initiation of cracking and crack coalescence resulted in progressively smaller mudcrack cells as cooling progressed, consistent with a fractal-behaved fracture pattern. Other failure modes such as delamination, and possibly spallation, could also be reproduced. The physical basis assumed and the heuristic approach employed, which involves a simple stochastic cellular automaton methodology to approximate the crack growth process, are described. The results ultimately show that a selforganizing mudcrack formation can derive from a Weibull distribution that is used to describe the stochastic strength response of the bulk brittle ceramic material layers of an EBC.

Nemeth, Noel N.↗

NASA NTRSDate not supplied

Overview of High Temperature Material Needs for Space Nuclear Propulsion Reactors

Space nuclear propulsion systems are capable of enabling future crewed missions to Mars. Two primary options of these systems exist: nuclear thermal propulsion (NTP) and nuclear electric propulsion (NEP). NTP systems use a reactor as a heat exchanger to heat a hydrogen propellant to produce high specific impulse (≥ 900 s) and thrust (10 - 100 klbf). A NTP materials challenge is development of nuclear fuel capable of operating for short durations (hours) under high power densities (≥ 5 MW/L) and temperatures (> 2700 K) in a corrosive hydrogen environment. In NEP systems, the reactor heats a working fluid which transfers heat to a power conversion system to power electric thrusters. NEP is capable of higher specific impulse (≥ 2000 s) but limited to low thrust (10s lbf). Light weight vessel and in-core structural materials that are radiation-resistant, creep-resistant, and dimensionally stable while operating at ~1500 K over mission times up to several years are needed for NEP. Both systems can benefit from high temperature neutron moderators. Through the Space Nuclear Propulsion project, NASA, supported by the DOE, is developing NTP and NEP systems. Technology maturation planning and risk reduction activities related to fabrication and testing of reactor material candidates is ongoing. This presentation overviews NTP and NEP materials needs and current ceramic and composite development activities.

nuclear thermal propulsion↗

DOE OSTI2022

Metallene-related materials for electrocatalysis and energy conversion

As a member of graphene analogs, metallenes are a class of two-dimensional materials with atomic thickness and well-controlled surface atomic arrangement made of metals or alloys. When utilized as catalysts, metallenes exhibit distinctive physicochemical properties endowed from the under-coordinated metal atoms on the surface, making them highly competitive candidates for energy-related electrocatalysis and energy conversion systems. Significantly, their catalytic activity can be precisely tuned through the chemical modification of their surface and subsurface atoms for efficient catalyst engineering. Here, this minireview summarizes the recent progress in the synthesis and characterization of metallenes, together with their use as electrocatalysts toward reactions for energy conversion. In the Synthesis section, we pay particular attention to the strategies designed to tune their exposed facets, composition, and surface strain, as well as the porosity/cavity, defects, and crystallinity on the surface. We then discuss the electrocatalytic properties of metallenes in terms of oxygen reduction, hydrogen evolution, alcohol and acid oxidation, carbon dioxide reduction, and nitrogen reduction reaction, with a small extension regarding photocatalysis. At the end, we offer perspectives on the challenges and opportunities with respect to the synthesis, characterization, modeling, and application of metallenes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Ultrafast relaxation of lattice distortion in two-dimensional perovskites

Direct visualization of ultrafast coupling between charge carriers and lattice degrees of freedom in photoexcited semiconductors has remained a long-standing challenge and is critical for understanding the light-induced physical behaviour of materials under extreme non-equilibrium conditions. Here we obtain a direct visualization of the structural dynamics in monocrystalline 2D perovskites. We achieve this by monitoring the evolution of wavevector-resolved ultrafast electron diffraction intensity following above-bandgap high-density photoexcitation. Our analysis reveals a light-induced ultrafast reduction in antiferro-distortion resulting from a strong interaction between the electron–hole plasma and perovskite lattice, which induces an in-plane octahedra rotation towards a more symmetric phase. Correlated ultrafast spectroscopy performed at the same carrier density as ultrafast electron diffraction reveals that the creation of a dense electron–hole plasma triggers the relaxation of lattice distortion at shorter timescales by modulating the crystal cohesive energy. Then we show that the interaction between carrier gas and lattice can be altered by tailoring the rigidity of the 2D perovskite by choosing an appropriate organic spacer layer.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Electron self-injection in the proton-driven-plasma-wakefield acceleration

The self-injection process of plasma electrons in the proton-driven-plasma-wakefield acceleration scheme is investigated using a two-dimensional, electromagnetic particle-in-cell method. Plasma electrons are self-injected into the back of the first acceleration bucket during the initial bubble formation period, where the wake phase velocity is low enough to trap sufficient electrons. Most of the self-injected electrons are initially located within a distance of the skin depth c/ω{sub pe} to the beam axis. A decrease (or increase) in the beam radius (or length) leads to a significant reduction in the total charges of self-injected electron bunch. Compared to the uniform plasma, the energy spread, emittance and total charges of the self-injected bunch are reduced in the plasma channel case, due to a reduced injection of plasma electrons that initially located further away from the beam axis.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Learning Functions Varying along a Central Subspace

Many functions of interest are in a high-dimensional space but exhibit low-dimensional structures. This paper studies regression of an s-Hölder function in $R^D$ which varies along a central subspace of dimension $d$ while $d \ll D$. A direct approximation of $f$ in $R^D$ with an accuracy $\varepsilon$ requires the number of samples in the order of $\varepsilon^{-(2s+D)/s}$. In this paper, we analyze the generalized contour regression (GCR) algorithm for the estimation of the central subspace and use piecewise polynomials for function approximation. GCR is among the best estimators for the central subspace, but its sample complexity is an open question. In this paper, we partially answer this questions by proving that if a variance quantity is exactly known, GCR leads to a mean squared estimation error of $O(n^{-1})$ for the central subspace. The estimation error of this variance quantity is also given in this paper. The mean squared regression error of $f$ is proved to be in the order of $(n/\log n)^{-\frac{2s}{2s+d}}$, where the exponent depends on the dimension of the central subspace instead of the ambient space . This result demonstrates that GCR is effective in learning the low-dimensional central subspace. We also propose a modified GCR with improved efficiency. Here, the convergence rate is validated through several numerical experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A low-rank solver for the stochastic unsteady Navier–Stokes problem

Here we study a low-rank iterative solver for the unsteady Navier–Stokes equations for incompressible flows with a stochastic viscosity. The equations are discretized using the stochastic Galerkin method, and we consider an all-at-once formulation where the algebraic systems at all the time steps are collected and solved simultaneously. The problem is linearized with Picard’s method. To efficiently solve the linear systems at each step, we use low-rank tensor representations within the Krylov subspace method, which leads to significant reductions in storage requirements and computational costs. Combined with effective mean-based preconditioners and the idea of inexact solve, we show that only a small number of linear iterations are needed at each Picard step. The proposed algorithm is tested with a model of flow in a two-dimensional symmetric step domain with different settings to demonstrate the computational efficiency.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Lift & Learn: Physics-informed machine learning for large-scale nonlinear dynamical systems

In this work, we present Lift & Learn, a physics-informed method for learning low-dimensional models for large-scale dynamical systems. The method exploits knowledge of a system’s governing equations to identify a coordinate transformation in which the system dynamics have quadratic structure. This transformation is called a lifting map because it often adds auxiliary variables to the system state. The lifting map is applied to data obtained by evaluating a model for the original nonlinear system. This lifted data is projected onto its leading principal components, and low-dimensional linear and quadratic matrix operators are fit to the lifted reduced data using a least-squares operator inference procedure. Analysis of our method shows that the Lift & Learn models are able to capture the system physics in the lifted coordinates at least as accurately as traditional intrusive model reduction approaches. This preservation of system physics makes the Lift & Learn models robust to changes in inputs. Numerical experiments on the FitzHugh–Nagumo neuron activation model and the compressible Euler equations demonstrate the generalizability of our model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Extremely Slow Diffusion of Gold Nanoparticles under Confinement in Mesoporous Silica

Here, we report an X-ray photon correlation spectroscopy (XPCS) study of the mobility of colloidal gold nanoparticles with a diameter of approximately 4 nm in glycerol under confinement within the channels of SBA-15 mesoporous silica with pore diameters of approximately 6 and 12 nm. The XPCS correlation functions result from an effective heterodyne signal due to the mixing of the coherent scattering from the nanoparticles and the mesoporous silica. Over the range of wave vectors and hence length scales probed, the nanoparticle dynamics are well described by one-dimensional diffusion. The nanoparticle diffusivity varies with temperature in a manner expected based on the temperature-dependent viscosity of glycerol; however, the magnitudes of the diffusion coefficients are several orders of magnitude smaller than those of the nanoparticles in bulk glycerol. We consider mechanisms that might contribute to this reduction in diffusivity including enhancement in hydrodynamic drag under confinement, effects of nanoparticle adsorption to the pore walls, and slowing structural dynamics in glycerol due to the combination of the nanometer-scale confinement and the presence of the nanoparticles.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Plasmonic Hot-Carrier Generation and Catalysis in Ti 3 C 2 O 2 from Real-Time TDDFT Simulations

Photoinduced hot electrons are central to plasmon-driven catalysis. Atomically thin Ti 3 C 2 O 2 , with high carrier density and broad optical absorption, offers a promising platform for plasmon-driven reactions. However, comprehensive investigations of its plasmon resonance, hot-carrier generation, and plasmonic catalytic performance remain limited. In this work, real-time time-dependent density functional theory (rt-TDDFT) was employed to study Ti 3 C 2 O 2 ’s plasmon excitation and hot-carrier generation from nonradiative plasmon damping. The temporal evolution of the dipole moment reveals plasmon resonance in Ti 3 C 2 O 2 , followed by strong plasmon damping that redistributes the stored energy to generate hot carriers. Ti 3 C 2 O 2 with low oxygen vacancy concentration (O v -Ti 3 C 2 O 2 ) exhibits plasmonic behavior resembling the pristine surface, and the plasmon-generated hot electrons can markedly reduce the dissociation barrier of CO 2 at the oxygen vacancy. These findings provide fundamental insights into the plasmonic properties of Ti 3 C 2 O 2 and how they drive its catalytic performance in surface reactions, which is valuable for advancing plasmon-driven catalysis.

CO2 reduction↗

DOE OSTI2014

Effect of proton irradiation on AlGaN/GaN high electron mobility transistor off-state drain breakdown voltage

The effect of proton irradiation on the off-state drain breakdown voltage of AlGaN/GaN high electron mobility transistors (HEMTs) grown on Si substrates was studied by irradiating protons from the backside of the samples through via holes fabricated directly under the active area of the HEMTs. There was no degradation of drain current nor enhancement of off-state drain voltage breakdown voltage observed for HEMTs irradiated with 275 keV protons, for which the defects created by the proton irradiation were intentionally placed in the GaN buffer. HEMTs with defects positioned in the 2 dimensional electron gas channel region and AlGaN barrier using 330 keV protons not only showed degradation of both drain current and extrinsic transconductance but also exhibited an improvement of the off-state drain breakdown voltage. Finite-element simulations showed the enhancement of the latter were due to a reduction in electric field strength at the gate edges by introduction of charged defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Confinement degradation by Alfvén-eigenmode induced fast-ion transport in steady-state scenario discharges

Here, analysis of neutron and fast-ion D α data from the DIII-D tokamak shows that Alfvén eigenmode activity degrades fast-ion confinement in many high β N , high q min , steady-state scenario discharges. (β N is the normalized plasma pressure and q min is the minimum value of the plasma safety factor.) Fast-ion diagnostics that are sensitive to the co-passing population exhibit the largest reduction relative to classical predictions. The increased fast-ion transport in discharges with strong AE activity accounts for the previously observed reduction in global confinement with increasing q min ; however, not all high q min discharges show appreciable degradation. Two relatively simple empirical quantities provide convenient monitors of these effects: (1) an 'AE amplitude' signal based on interferometer measurements and (2) the ratio of the neutron rate to a zero-dimensional classical prediction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Growth of metallic delafossite PdCo O 2 by molecular beam epitaxy

The Pd- and Pt-based ABO 2 delafossites are a novel class of layered, triangular oxides with two-dimensional electronic structure and a large conductivity that rivals the noble metals. In this work, we report successful growth of the metallic delafossite PdCoO 2 by molecular beam epitaxy (MBE). The key challenge is controlling the oxidation of Pd in the MBE environment where phase segregation is driven by the reduction of PdCoO 2 to cobalt oxide and metallic palladium. This is overcome by combining low-temperature (300 °C) atomic layer-by-layer MBE growth in the presence of reactive atomic oxygen with a postgrowth high-temperature anneal. Thickness dependence (5–265 nm) reveals that in the thin regime (<75 nm), the resistivity scales inversely with thickness, likely dominated by surface scattering; for thicker films, the resistivity approaches the values reported for the best bulk crystals at room temperature, but the low-temperature resistivity is limited by structural twins. Our report shows that the combination of MBE growth and a postgrowth anneal provides a route to creating high-quality films in this interesting family of layered, triangular oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Power Supplies on a Chip (PSOC)

All electric devices are built to operate with a certain type and amount of electrical energy, but this is often not the same type or amount of electrical energy that comes out of the outlet in your wall. Power converters modify electrical energy from the outlet to a useable current, voltage, and frequency for an electronic device. Power stations also use power converters on a larger scale to modify electrical energy so it can be efficiently transmitted. Today’s power converters are inefficient because they are based on decades-old technologies and rely on expensive, bulky, and failure-prone components. Within the next 20 years, 80% of the electricity used in the U.S. will flow through these devices, so there is a critical need to improve their power density and efficiency. The Center for Power Electronics Systems (CPES) at Virginia Tech is finding ways to save real estate on a computer’s motherboard that could be used for other critical functions. Every computer processor today contains a voltage regulator that automatically maintains a constant level of electricity entering the device. The current voltage regulator solution is embedded in the mother board employing discrete components, thus occupying a significant portion of the valuable motherboard space. In this project CPES successfully developed a voltage regulator that uses semiconductors made of gallium nitride and high-frequency soft magnetic material. These materials are integrated on a small, three-dimensional (3D) chip that can handle same amount power of traditional voltage regulators with 1/10 of its size and with improved efficiency. The proposed power supplies on a chip (PSOC) frees up to 90% of the motherboard space occupied by current voltage regulators. With the ever increasing demand of size/weight reduction and functionality improvement of all forms of portable battery operated electronics equipment and the trend of increasing use of cloud computing, the proposed PSOC will have profound impact in future generations of IT equipment.

42 ENGINEERING↗

DOE OSTI2016

Report From BPTCS Project Team On Evaluation Of Additive Manufacturing For Pressure Retaining Equipment

ASME is evaluating the use of additive manufacturing (AM) for the construction of pressure equipment. The information in this report assesses available AM technologies for direct metal fabrication of pressure equipment. Background information is included in the report to provide context for those not experienced in AM technology. Only commercially available technologies for direct metal fabrication are addressed in the report because these AM methods are the only viable approaches for the construction of pressure equipment. Metal AM technologies can produce near-net shape parts by using multiple layers of material from a three dimensional (3D) design model of the geometry. Additive manufacturing of metal components was developed from polymer based rapid prototyping or 3D printing. At the current maturity level, AM application for pressure equipment has the potential to reduce delivery times and costs for complex shapes. AM will also lead to a reduction in the use of high cost materials, since parts can be created with corrosion resistant layers of high alloy material and structural layers of lower cost materials.

42 ENGINEERING↗

DOE OSTI2017

CHROTRAN: a mathematical and computational model for in situ heavy metal remediation in heterogeneous aquifers

Groundwater contamination by heavy metals is a critical environmental problem for which in situ remediation is frequently the only viable treatment option. For such interventions, a three-dimensional reactive transport model of relevant biogeochemical processes is invaluable. To this end, we developed a model, CHROTRAN, for in situ treatment, which includes full dynamics for five species: a heavy metal to be remediated, an electron donor, biomass, a nontoxic conservative bio-inhibitor, and a biocide. Direct abiotic reduction by donor-metal interaction as well as donor-driven biomass growth and bio-reduction are modeled, along with crucial processes such as donor sorption, bio-fouling and biomass death. Our software implementation handles heterogeneous flow fields, arbitrarily many chemical species and amendment injection points, and features full coupling between flow and reactive transport. We describe installation and usage and present two example simulations demonstrating its unique capabilities. One simulation suggests an unorthodox approach to remediation of Cr(VI) contamination.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1974

Use of potential flow theory to evaluate subsonic inlet data from a simulator-powered nacelle at cruise conditions

Incompressible potential flow theory corrected for compressibility effects, using the Lieblein-Stockman compressibility correction, was used to predict surface and flow field static pressures for a subsonic inlet at cruise conditions. The calculated internal and external surface static pressures were in good agreement with data at most conditions. The analysis was used to determine the capture stream-tube location and static-pressure distribution. Additive drag coefficients obtained from these results were consistently higher than those obtained using one-dimensional compressible flow theory. Increasing the distance between the inlet and boattail increased the cowl drag force. The effect of the boundary layer on internal and external surface static-pressure distributions was small at the design cruise condition. The analytical results may be used as an aid to data reduction and for predicting inlet mass flow, stagnation point location, and inlet additive drag.

Bober, L. J.↗

NASA NTRS1985

Development of non-linear finite element computer code

Recent work has shown that the use of separable symmetric functions of the principal stretches can adequately describe the response of certain propellant materials and, further, that a data reduction scheme gives a convenient way of obtaining the values of the functions from experimental data. Based on representation of the energy, a computational scheme was developed that allows finite element analysis of boundary value problems of arbitrary shape and loading. The computational procedure was implemental in a three-dimensional finite element code, TEXLESP-S, which is documented herein.

Becker, E. B.↗